Ethyl 4-dimethylaminobenzoate

Introduction

CAS No. :	10287-53-3	MDL No. :	MFCD00009115
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	C6H4[N(CH3)2](COOC2H5)	InChI Key :	FZUGPQWGEGAKET-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	25127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.74
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.33 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.226 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.196 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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